2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide

C21H15ClN2O4S — CID 1489476

IUPAC2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-28-16-7-9-17(10-8-16)29(26,27)20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25)
InChIKeyXFJGTQYKPGVJHT-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.31
Rot. Bonds5

About 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide

2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide (PubChem CID 1489476) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide
PubChem CID1489476
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIInChI=1S/C21H15ClN2O4S/c1-28-16-7-9-17(10-8-16)29(26,27)20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25)
InChIKeyXFJGTQYKPGVJHT-UHFFFAOYSA-N
XLogP4.31
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide (CID 1489476) is 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide is COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1.
What is the InChIKey of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide?
The InChIKey is XFJGTQYKPGVJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c1-28-16-7-9-17(10-8-16)29(26,27)20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25).
What are the key properties of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide?
2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide has a molecular weight of 426.88 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide is sourced from PubChem (CID 1489476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).